2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate

C39H45N5O8 — CID 15755314

IUPAC2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
InChIInChI=1S/C39H45N5O8/c1-39(2,3)52-38(50)43-30(18-19-34(40)46)35(47)41-31(23-28-24-44(25-45)33-17-11-10-16-29(28)33)36(48)42-32(22-27-14-8-5-9-15-27)37(49)51-21-20-26-12-6-4-7-13-26/h4-17,24-25,30-32H,18-23H2,1-3H3,(H2,40,46)(H,41,47)(H,42,48)(H,43,50)/t30-,31+,32-/m0/s1
InChIKeyKSSFXQGOOWDTLV-QAXCHELISA-N
MW711.82 g/mol
LogP3.38
Rot. Bonds17

About 2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate

2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate (PubChem CID 15755314) has the molecular formula C39H45N5O8 and a molecular weight of 711.82 g/mol. Its IUPAC name is 2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate
PubChem CID15755314
Molecular FormulaC39H45N5O8
Molecular Weight711.82 g/mol
Exact Mass711.33
IUPAC Name2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
InChIInChI=1S/C39H45N5O8/c1-39(2,3)52-38(50)43-30(18-19-34(40)46)35(47)41-31(23-28-24-44(25-45)33-17-11-10-16-29(28)33)36(48)42-32(22-27-14-8-5-9-15-27)37(49)51-21-20-26-12-6-4-7-13-26/h4-17,24-25,30-32H,18-23H2,1-3H3,(H2,40,46)(H,41,47)(H,42,48)(H,43,50)/t30-,31+,32-/m0/s1
InChIKeyKSSFXQGOOWDTLV-QAXCHELISA-N
XLogP3.38
TPSA187.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.82
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of 2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate (CID 15755314) is 2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for 2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for 2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate?
The InChIKey is KSSFXQGOOWDTLV-QAXCHELISA-N. The full InChI is InChI=1S/C39H45N5O8/c1-39(2,3)52-38(50)43-30(18-19-34(40)46)35(47)41-31(23-28-24-44(25-45)33-17-11-10-16-29(28)33)36(48)42-32(22-27-14-8-5-9-15-27)37(49)51-21-20-26-12-6-4-7-13-26/h4-17,24-25,30-32H,18-23H2,1-3H3,(H2,40,46)(H,41,47)(H,42,48)(H,43,50)/t30-,31+,32-/m0/s1.
What are the key properties of 2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate?
2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate has a molecular weight of 711.82 g/mol, XLogP of 3.38, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15755314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).